MMsINC Database Search


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MMsINC code: MMs02813345

Type: Neutral
Formula: C₉H₁₂NO₆P

SMILES:

P(Oc1ccc(cc1)CC(N)C(O)=O)(O)(O)=O

InChI:

InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.4066 kcal/mol

Physical Properties
Molecular Weight: 261.17 g/mol	logS: -0.59989	SlogP: -0.95773	Reactive groups: 0

Topological Properties
Globularity: 0.0483879	Sterimol/B1: 2.46082	Sterimol/B2: 2.76047	Sterimol/B3: 3.30624
Sterimol/B4: 4.7885	Sterimol/L: 15.0275

Surface and Volume Properties
Accessible surface: 446.432	Positive charged surface: 249.825	Negative charged surface: 196.608	Volume: 211.625
Hydrophobic surface: 162.273	Hydrophilic surface: 284.159

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.